ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate

C10H12O6 — CID 20695350

IUPACethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
SMILESCCOC(=O)c1cc(C(C)OO)cc(=O)o1
InChIInChI=1S/C10H12O6/c1-3-14-10(12)8-4-7(6(2)16-13)5-9(11)15-8/h4-6,13H,3H2,1-2H3
InChIKeyNDIZCPSQRPKZFK-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.37
Rot. Bonds4

About ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate

ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate (PubChem CID 20695350) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
PubChem CID20695350
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Nameethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
SMILESCCOC(=O)c1cc(C(C)OO)cc(=O)o1
InChIInChI=1S/C10H12O6/c1-3-14-10(12)8-4-7(6(2)16-13)5-9(11)15-8/h4-6,13H,3H2,1-2H3
InChIKeyNDIZCPSQRPKZFK-UHFFFAOYSA-N
XLogP1.37
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Di-O-acetylkojic acid
CID 96492
methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 2739565
4-ethyl-2H-pyran-2-one-6-carboxylic acid
CID 14516694
(S)-3-hydroxy-5-methyl-6-(2-hydroxypropyl)-2H-pyran-2-one
CID 168059137
Ethyl 3-fluoro-4-methyl-6-oxopyran-2-carboxylate
CID 14516685
Ethyl 5-(2-fluoroprop-2-enylidene)-4-methylidenefuran-2-carboxylate
CID 123541911
Ethyl 6-methyl-4,8-dioxopyrano[3,4-b]pyran-2-carboxylate
CID 11736801
Dimethyl 4-cyclohepta-2,4,6-trien-1-ylidenepyran-2,6-dicarboxylate
CID 12370078
propan-2-yl (E)-2-(3-methylbut-2-enoxy)pent-2-enoate
CID 21580937
Ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate
CID 45076193
Ethyl 6-oxo-3-propylpyran-2-carboxylate
CID 164685051
Ethyl 3-methyl-6-oxopyran-2-carboxylate
CID 164685513

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The IUPAC name of ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate (CID 20695350) is ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate is CCOC(=O)c1cc(C(C)OO)cc(=O)o1.
What is the InChIKey of ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
The InChIKey is NDIZCPSQRPKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-3-14-10(12)8-4-7(6(2)16-13)5-9(11)15-8/h4-6,13H,3H2,1-2H3.
What are the key properties of ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate?
ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate has a molecular weight of 228.20 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate is sourced from PubChem (CID 20695350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).